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BDBM50255048

E3L049995
Internal ID: BDB049995
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049995/BDB049995.sdf
Basic Properties
Compound ID
E3L049995
Internal ID
BDB049995
Molecular formula
C20H13F3IN3O5
Molecular weight
559.238000
Exact mass
558.985203
XLogP
3.9995
TPSA
124.1600
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
KRHBKGFRNLMKSL-UHFFFAOYSA-N
SMILES
O=C(NN=Cc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
Aliases
BDBM50255048 (preferred) BDBM50255048 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50255048 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255048 Open - 10.1016/j.bmcl.2008.10.108 PMID: 19019675
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=Cc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049995/BDB049995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049995/BDB049995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049995/BDB049995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049995/BDB049995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049995/BDB049995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50255048 IC50 3000 nM Low DOI: 10.1016/j.bmcl.2008.10.108
PMID: 19019675 		1